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Chemical ID: 6756311

COc1ccc(cc1OC)CC(=O)Nc2ccc(c(c2)c3[nH]c4ccccc4[nH+]3)Cl

Chemical ID:

6756311

Name [?]:

N-[4-chloro-3-(1,3-dihydrobenzoimidazol-2-yl)phenyl]-2-(3,4-dimethoxyphenyl)-acetamide

SMILES [?]:

COc1ccc(cc1OC)CC(=O)Nc2ccc(c(c2)c3[nH]c4ccccc4[nH+]3)Cl

InChi [?]:

InChI=1/C23H20ClN3O3/c1-29-20-10-7-14(11-21(20)30-2)12-22(28)25-15-8-9-17(24)16(13-15)23-26-18-5-3-4-6-19(18)27-23/h3-11,13H,12H2,1-2H3,(H,25,28)(H,26,27)/p+1

InChi Info:

AuxInfo=1/1/N:1,10,25,26,24,27,5,16,17,4,7,11,20,6,15,19,18,23,28,3,8,12,21,30,14,22,29,13,2,9/E:(3,4)(5,6)(18,19)(26,27)/rA:30nCOCCCCCCOCCCONCCCCCCCNCCCCCCN+Cl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s19;s21;s22;s23;d24;s25;d26;d23s27;d21s28;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁ClN₃O₃₊
All Atoms:	51
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	-17.0706
Area:	644.569
Solvation:	-33.1849
Coulombic:	-43.0733

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	422.884
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.39
LogP (Chemaxon):	5.02

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value